Bromine in PDB 3ix8: Lasr-TP3 Complex

The structure of Lasr-TP3 Complex, PDB code: 3ix8 was solved by Y.Zou, S.K.Nair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.182, 85.214, 76.596, 90.00, 96.44, 90.00
R / Rfree (%)	20.3 / 24.9

The structure of Lasr-TP3 Complex also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Bromine atom in the Lasr-TP3 Complex (pdb code 3ix8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Lasr-TP3 Complex, PDB code: 3ix8:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in the Lasr-TP3 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Lasr-TP3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br174 b:36.8 occ:1.00 BR18 A:TX3174 0.0 36.8 1.0 C2 A:TX3174 1.9 30.1 1.0 C3 A:TX3174 2.9 30.4 1.0 C1 A:TX3174 2.9 28.5 1.0 O20 A:TX3174 3.1 27.0 1.0 O22 A:TX3174 3.4 23.2 1.0 C21 A:TX3174 3.4 24.4 1.0 O A:HOH203 3.6 32.4 1.0 O A:TYR47 3.6 29.9 1.0 CD1 A:ILE52 4.0 26.0 1.0 O A:HOH538 4.0 45.5 1.0 CE2 A:TYR64 4.0 21.1 1.0 C4 A:TX3174 4.2 29.6 1.0 CB A:TYR47 4.2 30.1 1.0 C6 A:TX3174 4.3 29.0 1.0 C A:TYR47 4.3 30.1 1.0 C29 A:TX3174 4.4 24.6 1.0 C23 A:TX3174 4.4 24.2 1.0 CD1 A:TYR47 4.5 30.0 1.0 CB A:ALA50 4.6 25.9 1.0 CD2 A:TYR64 4.6 20.8 1.0 CA A:TYR47 4.6 30.3 1.0 O A:HOH200 4.7 31.8 1.0 CZ A:TYR64 4.8 21.1 1.0 C5 A:TX3174 4.8 30.1 1.0 OD1 A:ASP65 4.8 32.4 1.0 CG1 A:ILE52 4.8 24.1 1.0 C28 A:TX3174 4.8 23.9 1.0 CG A:TYR47 4.9 30.2 1.0 OH A:TYR64 4.9 21.2 1.0

Bromine binding site 2 out of 8 in the Lasr-TP3 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Lasr-TP3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br174 b:28.1 occ:1.00 BR19 A:TX3174 0.0 28.1 1.0 C4 A:TX3174 1.9 29.6 1.0 C5 A:TX3174 2.8 30.1 1.0 C3 A:TX3174 2.9 30.4 1.0 CD1 A:TYR64 3.6 21.7 1.0 CG A:TYR64 3.6 21.9 1.0 NE1 A:TRP60 3.8 20.7 1.0 CB A:TYR64 3.8 22.9 1.0 O A:HOH200 3.8 31.8 1.0 CD2 A:TYR56 3.8 21.8 1.0 CD1 A:TRP60 3.9 22.4 1.0 CD1 A:LEU36 4.0 21.6 1.0 CG A:ARG61 4.0 21.4 1.0 CA A:ARG61 4.0 20.8 1.0 CL17 A:TX3174 4.1 27.1 1.0 C6 A:TX3174 4.1 29.0 1.0 C2 A:TX3174 4.2 30.1 1.0 CE1 A:TYR64 4.2 21.5 1.0 CD2 A:TYR64 4.2 20.8 1.0 CE2 A:TYR56 4.3 20.2 1.0 CB A:ARG61 4.5 20.2 1.0 CE2 A:TRP60 4.6 21.8 1.0 N A:ARG61 4.6 19.7 1.0 C1 A:TX3174 4.7 28.5 1.0 O A:TRP60 4.7 20.3 1.0 CZ A:TYR64 4.8 21.1 1.0 CE2 A:TYR64 4.8 21.1 1.0 CG A:TRP60 4.8 20.8 1.0 O A:ARG61 4.9 20.7 1.0 C A:TRP60 4.9 20.5 1.0 C A:ARG61 5.0 20.5 1.0

Bromine binding site 3 out of 8 in the Lasr-TP3 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Lasr-TP3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br174 b:38.2 occ:1.00 BR18 B:TX3174 0.0 38.2 1.0 C2 B:TX3174 1.9 30.9 1.0 C1 B:TX3174 2.9 30.1 1.0 C3 B:TX3174 2.9 31.0 1.0 O20 B:TX3174 3.1 28.8 1.0 O22 B:TX3174 3.3 28.1 1.0 C21 B:TX3174 3.4 27.6 1.0 O B:TYR47 3.5 31.2 1.0 O B:HOH251 3.8 38.0 1.0 CD1 B:ILE52 4.0 26.3 1.0 CE2 B:TYR64 4.0 20.5 1.0 O B:HOH396 4.2 35.6 1.0 C4 B:TX3174 4.2 31.1 1.0 CB B:TYR47 4.3 30.8 1.0 C6 B:TX3174 4.3 30.8 1.0 C B:TYR47 4.3 31.7 1.0 C29 B:TX3174 4.3 25.6 1.0 CB B:ALA50 4.3 28.9 1.0 C23 B:TX3174 4.4 26.0 1.0 CD1 B:TYR47 4.4 30.0 1.0 CD2 B:TYR64 4.6 22.4 1.0 CA B:TYR47 4.6 31.1 1.0 CZ B:TYR64 4.7 21.2 1.0 C28 B:TX3174 4.8 26.1 1.0 O B:HOH217 4.8 34.6 1.0 C5 B:TX3174 4.8 31.9 1.0 OH B:TYR64 4.8 21.3 1.0 CG1 B:ILE52 4.9 25.4 1.0 CG B:TYR47 4.9 30.1 1.0

Bromine binding site 4 out of 8 in the Lasr-TP3 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Lasr-TP3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ B:Br174 b:29.0 occ:1.00 BR19 B:TX3174 0.0 29.0 1.0 C4 B:TX3174 1.9 31.1 1.0 C5 B:TX3174 2.8 31.9 1.0 C3 B:TX3174 2.9 31.0 1.0 CD1 B:TYR64 3.6 22.1 1.0 CG B:TYR64 3.6 21.9 1.0 NE1 B:TRP60 3.7 23.1 1.0 CB B:TYR64 3.7 23.5 1.0 O B:HOH217 3.9 34.6 1.0 CD1 B:TRP60 3.9 23.1 1.0 CD1 B:LEU36 3.9 21.9 1.0 CD2 B:TYR56 3.9 21.5 1.0 CG B:ARG61 4.0 22.7 1.0 CL17 B:TX3174 4.1 29.8 1.0 CA B:ARG61 4.1 22.7 1.0 C6 B:TX3174 4.1 30.8 1.0 C2 B:TX3174 4.2 30.9 1.0 CE1 B:TYR64 4.2 20.2 1.0 CD2 B:TYR64 4.3 22.4 1.0 CE2 B:TYR56 4.3 22.7 1.0 CB B:ARG61 4.5 22.6 1.0 CE2 B:TRP60 4.5 23.6 1.0 N B:ARG61 4.6 21.5 1.0 C1 B:TX3174 4.7 30.1 1.0 O B:TRP60 4.7 21.5 1.0 CZ B:TYR64 4.8 21.2 1.0 CE2 B:TYR64 4.8 20.5 1.0 CG B:TRP60 4.9 22.8 1.0 C B:TRP60 4.9 21.9 1.0 O B:ARG61 5.0 23.0 1.0

Bromine binding site 5 out of 8 in the Lasr-TP3 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Lasr-TP3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Br174 b:32.3 occ:1.00 BR18 C:TX3174 0.0 32.3 1.0 C2 C:TX3174 1.9 25.6 1.0 C3 C:TX3174 2.9 25.2 1.0 C1 C:TX3174 2.9 24.2 1.0 O20 C:TX3174 3.1 23.1 1.0 O22 C:TX3174 3.4 22.9 1.0 C21 C:TX3174 3.4 22.2 1.0 O C:TYR47 3.6 28.6 1.0 O C:HOH185 3.6 27.4 1.0 O C:HOH463 4.0 43.3 1.0 CD1 C:ILE52 4.1 26.2 1.0 CE2 C:TYR64 4.1 17.4 1.0 C4 C:TX3174 4.2 24.8 1.0 CB C:TYR47 4.2 28.0 1.0 C6 C:TX3174 4.3 25.0 1.0 C C:TYR47 4.3 29.0 1.0 C23 C:TX3174 4.4 20.9 1.0 C29 C:TX3174 4.5 20.1 1.0 CD1 C:TYR47 4.5 26.7 1.0 CB C:ALA50 4.6 26.2 1.0 CA C:TYR47 4.6 28.5 1.0 CD2 C:TYR64 4.6 15.8 1.0 O C:HOH193 4.7 33.8 1.0 CZ C:TYR64 4.7 18.1 1.0 C5 C:TX3174 4.8 25.2 1.0 CG1 C:ILE52 4.8 23.4 1.0 C28 C:TX3174 4.8 21.0 1.0 CG C:TYR47 4.9 26.3 1.0 OH C:TYR64 4.9 16.5 1.0 OD1 C:ASP65 4.9 30.9 1.0

Bromine binding site 6 out of 8 in the Lasr-TP3 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Lasr-TP3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Br174 b:25.0 occ:1.00 BR19 C:TX3174 0.0 25.0 1.0 C4 C:TX3174 1.9 24.8 1.0 C3 C:TX3174 2.9 25.2 1.0 C5 C:TX3174 2.9 25.2 1.0 CD1 C:TYR64 3.6 17.1 1.0 NE1 C:TRP60 3.6 22.1 1.0 CG C:TYR64 3.7 17.5 1.0 CD1 C:TRP60 3.8 21.5 1.0 CB C:TYR64 3.8 18.9 1.0 CD2 C:TYR56 3.9 21.0 1.0 O C:HOH193 4.0 33.8 1.0 CD1 C:LEU36 4.0 20.2 1.0 CL17 C:TX3174 4.0 25.8 1.0 CA C:ARG61 4.1 21.2 1.0 CG C:ARG61 4.2 21.7 1.0 C6 C:TX3174 4.2 25.0 1.0 C2 C:TX3174 4.2 25.6 1.0 CE1 C:TYR64 4.2 16.5 1.0 CE2 C:TYR56 4.3 21.4 1.0 CD2 C:TYR64 4.4 15.8 1.0 CE2 C:TRP60 4.5 22.4 1.0 N C:ARG61 4.6 20.3 1.0 O C:TRP60 4.6 19.9 1.0 CB C:ARG61 4.7 21.2 1.0 C1 C:TX3174 4.7 24.2 1.0 CG C:TRP60 4.7 21.6 1.0 C C:TRP60 4.8 20.8 1.0 CZ C:TYR64 4.8 18.1 1.0 CE2 C:TYR64 4.9 17.4 1.0 O C:ARG61 5.0 20.3 1.0

Bromine binding site 7 out of 8 in the Lasr-TP3 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Lasr-TP3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Br174 b:35.8 occ:1.00 BR18 D:TX3174 0.0 35.8 1.0 C2 D:TX3174 1.9 29.5 1.0 C1 D:TX3174 2.9 28.3 1.0 C3 D:TX3174 2.9 29.0 1.0 O20 D:TX3174 3.1 26.9 1.0 C21 D:TX3174 3.4 24.9 1.0 O D:TYR47 3.4 27.7 1.0 O22 D:TX3174 3.4 23.8 1.0 O D:HOH205 3.5 23.7 1.0 O D:HOH314 4.0 38.7 1.0 CB D:TYR47 4.0 26.4 1.0 CD1 D:ILE52 4.1 24.2 1.0 C D:TYR47 4.1 27.4 1.0 CE2 D:TYR64 4.2 22.6 1.0 C4 D:TX3174 4.2 29.4 1.0 C6 D:TX3174 4.3 28.7 1.0 C29 D:TX3174 4.4 22.3 1.0 C23 D:TX3174 4.4 23.8 1.0 CA D:TYR47 4.4 26.8 1.0 CB D:ALA50 4.6 25.2 1.0 O D:HOH203 4.7 39.4 1.0 CD2 D:TYR64 4.7 23.5 1.0 C5 D:TX3174 4.7 29.2 1.0 C28 D:TX3174 4.8 23.5 1.0 OD1 D:ASP65 4.9 33.2 1.0 CZ D:TYR64 4.9 22.4 1.0 CG1 D:ILE52 4.9 23.2 1.0

Bromine binding site 8 out of 8 in the Lasr-TP3 Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Lasr-TP3 Complex within 5.0Å range: probe atom residue distance (Å) B Occ D:Br174 b:28.0 occ:1.00 BR19 D:TX3174 0.0 28.0 1.0 C4 D:TX3174 1.9 29.4 1.0 C5 D:TX3174 2.8 29.2 1.0 C3 D:TX3174 2.8 29.0 1.0 CG D:TYR64 3.6 22.6 1.0 CD1 D:TYR64 3.6 22.5 1.0 NE1 D:TRP60 3.7 24.9 1.0 CB D:TYR64 3.7 24.0 1.0 CD1 D:TRP60 3.9 24.8 1.0 CD2 D:TYR56 3.9 21.4 1.0 CD1 D:LEU36 4.0 18.9 1.0 CL17 D:TX3174 4.0 28.9 1.0 CG D:ARG61 4.1 25.9 1.0 CA D:ARG61 4.1 25.1 1.0 C2 D:TX3174 4.2 29.5 1.0 C6 D:TX3174 4.2 28.7 1.0 CD2 D:TYR64 4.2 23.5 1.0 O D:HOH203 4.3 39.4 1.0 CE1 D:TYR64 4.3 21.6 1.0 CE2 D:TYR56 4.3 22.0 1.0 CB D:ARG61 4.5 25.2 1.0 CE2 D:TRP60 4.6 25.7 1.0 N D:ARG61 4.6 23.8 1.0 C1 D:TX3174 4.7 28.3 1.0 O D:TRP60 4.7 23.6 1.0 CE2 D:TYR64 4.7 22.6 1.0 CZ D:TYR64 4.8 22.4 1.0 CG D:TRP60 4.9 24.8 1.0 C D:TRP60 4.9 24.0 1.0 O D:ARG61 5.0 24.3 1.0

Y.Zou, S.K.Nair. Molecular Basis For the Recognition of Structurally Distinct Autoinducer Mimics By the Pseudomonas Aeruginosa Lasr Quorum-Sensing Signaling Receptor. Chem.Biol. V. 16 961 2009.
ISSN: ISSN 1074-5521
PubMed: 19778724
DOI: 10.1016/J.CHEMBIOL.2009.09.001